Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
J Chem Phys. 2012 Jul 7;137(1):014317. doi: 10.1063/1.4732308.
The structures of neutral boron clusters, B(11), B(16), and B(17), have been investigated using vibrational spectroscopy and ab initio calculations. Infrared absorption spectra in the wavelength range of 650 to 1550 cm(-1) are obtained for the three neutral boron clusters from the enhancement of their near-threshold ionization efficiency at a fixed UV wavelength of 157 nm (7.87 eV) after resonant absorption of the tunable infrared photons. All three clusters, B(11), B(16), and B(17), are found to possess planar or quasi-planar structures, similar to their corresponding anionic counterparts (B(n) (-)), whose global minima were found previously to be planar, using photoelectron spectroscopy and theoretical calculations. Only minor structural changes are observed between the neutral and the anionic species for these three boron clusters.
采用振动光谱和从头算计算研究了中性硼团簇 B(11)、B(16)和 B(17)的结构。在固定的 UV 波长 157nm（7.87eV）下，通过共振吸收可调谐红外光子，将三个中性硼团簇的近阈值电离效率增强，从而获得了波长范围为 650 至 1550cm(-1)的红外吸收光谱。发现这三个团簇 B(11)、B(16)和 B(17)都具有平面或准平面结构，类似于它们相应的阴离子对应物 (B(n)(-))，之前使用光电离光谱和理论计算发现它们的全局最小值为平面结构。对于这三个硼团簇，中性和阴离子物种之间仅观察到微小的结构变化。
